(3S)-3-amino-4-[[(1R)-1-(cyclopentanecarbonylamino)ethyl]amino]-4-oxobutanoic acid

C12H21N3O4 — CID 18601656

IUPAC(3S)-3-amino-4-[[(1R)-1-(cyclopentanecarbonylamino)ethyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)C1CCCC1)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C12H21N3O4/c1-7(14-11(18)8-4-2-3-5-8)15-12(19)9(13)6-10(16)17/h7-9H,2-6,13H2,1H3,(H,14,18)(H,15,19)(H,16,17)/t7-,9+/m1/s1
InChIKeyUGOWQTMWNGHBQP-APPZFPTMSA-N
MW271.32 g/mol
LogP-0.44
Rot. Bonds6

About (3S)-3-amino-4-[[(1R)-1-(cyclopentanecarbonylamino)ethyl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(1R)-1-(cyclopentanecarbonylamino)ethyl]amino]-4-oxobutanoic acid (PubChem CID 18601656) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(1R)-1-(cyclopentanecarbonylamino)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(1R)-1-(cyclopentanecarbonylamino)ethyl]amino]-4-oxobutanoic acid
PubChem CID18601656
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name(3S)-3-amino-4-[[(1R)-1-(cyclopentanecarbonylamino)ethyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)C1CCCC1)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C12H21N3O4/c1-7(14-11(18)8-4-2-3-5-8)15-12(19)9(13)6-10(16)17/h7-9H,2-6,13H2,1H3,(H,14,18)(H,15,19)(H,16,17)/t7-,9+/m1/s1
InChIKeyUGOWQTMWNGHBQP-APPZFPTMSA-N
XLogP-0.44
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(1R)-1-(cyclopentanecarbonylamino)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(1R)-1-(cyclopentanecarbonylamino)ethyl]amino]-4-oxobutanoic acid (CID 18601656) is (3S)-3-amino-4-[[(1R)-1-(cyclopentanecarbonylamino)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(1R)-1-(cyclopentanecarbonylamino)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(1R)-1-(cyclopentanecarbonylamino)ethyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)C1CCCC1)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(1R)-1-(cyclopentanecarbonylamino)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is UGOWQTMWNGHBQP-APPZFPTMSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-7(14-11(18)8-4-2-3-5-8)15-12(19)9(13)6-10(16)17/h7-9H,2-6,13H2,1H3,(H,14,18)(H,15,19)(H,16,17)/t7-,9+/m1/s1.
What are the key properties of (3S)-3-amino-4-[[(1R)-1-(cyclopentanecarbonylamino)ethyl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(1R)-1-(cyclopentanecarbonylamino)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 271.32 g/mol, XLogP of -0.44, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(1R)-1-(cyclopentanecarbonylamino)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18601656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).